Macromolecular Geometry

We are interested in the
calculation of geometrical quantities associated with
macromolecular structures and their motions. These
include volumes, surfaces, axes, angles, and distances.
Volumes and other quantities related to packing are of
particular interest. For instance, one goal is to
characterize the special type of atom-to-atom packing
that occurs at interfaces, such as those between a
protein and water. This analysis is motivated by the
work on protein packing begun by Fred Richards a
quarter century ago.

A server for
calculating geometric quantities, available in a 'basic
version', which includes accessible surface and volume among other
calculations, and an advanced
version, which does only volume and surface calculations and has extra
parameter choices. (This was set up by Susan Chacko at the NIH.)